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Displaying 9 results for: Kpelzer Topics

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Thread Title	Replies	Views	Last Action	Forum
How to intelligently define parameters for "disp" in DFT calculation? Started By : Kpelzer	0	234	Sep 9th 9:07 am Kpelzer	General Topics
Geometry optimizations that won't converge Started By : Kpelzer	5	477	Aug 25th 10:24 am Kpelzer	General Topics
appropriate units for mu when using range-separated functional? Started By : Kpelzer	1	583	Jan 15th 9:22 pm Niri	General Topics
Understanding Gaussian cube output of total density using DPLOT Started By : Kpelzer	1	1130	Oct 17th 3:21 pm Edoapra	General Topics
Understanding Gaussian Cube file output by NWChem Started By : Kpelzer	3	1009	Aug 19th 3:47 pm Edoapra	General Topics
Examples/tutorial for TD-DFT? Started By : Kpelzer	2	1163	Aug 15th 10:14 am Kpelzer	General Topics
Difficulties with LC-BLYP functional in TD-DFT? Started By : Kpelzer	1	1062	Jun 18th 6:38 am Niri	General Topics
Frequency calculation for C70 fullerene crashing, do not understand error Started By : Kpelzer	3	978	May 28th 9:15 am Bert	General Topics
DFT problem: Range-separated functionals failing to converge for C70 fullerene Started By : Kpelzer	7	1736	May 8th 1:07 pm Kpelzer	Running NWChem

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